| SpectraBase Spectrum ID |
FdswVb15wIL |
| Name |
TG 17:2_24:6_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1016.783291063 u |
| Formula |
C68H104O6 |
| InChI |
InChI=1S/C68H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-29,32-35,38-41,46-47,49-50,65H,4-6,9,12-14,21-23,30-31,36-37,42-45,48,51-64H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,49-46-,50-47- |
| InChIKey |
UPZIOFRJXRWAHO-BMXITKMTNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
